Computational Methodology
Molecular DFT
Theory Level
All molecular DFT calculations are performed in Gaussian16 with the
LC-wHPBEfunctional andDef2SVPbasis set. For each molecule, an optimized geometry is IP fitted to tune the omega functional parameter. This tunned omega parameter is used for all subsequent calculations.
Meta Properties
Reorganization Energy: The 4-point method is used to evaluate reorganization energy.Redox Potential: The 4-point method based on a Born-Haber cycle is used to evaluate redox potential.IP and EA: Ionization potential (IP) and electron affinity (EA) are calculated both vertically and adiabatically. A vertical values is the difference between the energy of an optimized geometry and the energy of a different charge state with the same geometry, while an adiabatic value is the difference between the energies of two geometry-optimized charged states.
Computational Workflow
The D3TaLES computational workflow that initializes a molecule in the D3TaLES database, performs IP fitting to tune the omega functional parameter, optimizes the ground state and +1 and +2 cation structures, and finds a series of single point and time-dependent energies. The workflow was implemented with the software Fireworks from The Materials Project.
